[2,6-dibenzyl-8-(methoxymethyl)-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl]methyl acetate

C25H30O7 — CID 166025829

IUPAC[2,6-dibenzyl-8-(methoxymethyl)-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl]methyl acetate
SMILESCOCC1OC(Cc2ccccc2)OC2C(COC(C)=O)OC(Cc3ccccc3)OC12
InChIInChI=1S/C25H30O7/c1-17(26)28-16-21-25-24(31-23(30-21)14-19-11-7-4-8-12-19)20(15-27-2)29-22(32-25)13-18-9-5-3-6-10-18/h3-12,20-25H,13-16H2,1-2H3
InChIKeyAVHCURBQPXGFRZ-UHFFFAOYSA-N
MW442.51 g/mol
LogP2.90
Rot. Bonds8

About [2,6-dibenzyl-8-(methoxymethyl)-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl]methyl acetate

[2,6-dibenzyl-8-(methoxymethyl)-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl]methyl acetate (PubChem CID 166025829) has the molecular formula C25H30O7 and a molecular weight of 442.51 g/mol. Its IUPAC name is [2,6-dibenzyl-8-(methoxymethyl)-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl]methyl acetate.

Molecular Properties

Compound Name[2,6-dibenzyl-8-(methoxymethyl)-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl]methyl acetate
PubChem CID166025829
Molecular FormulaC25H30O7
Molecular Weight442.51 g/mol
Exact Mass442.20
IUPAC Name[2,6-dibenzyl-8-(methoxymethyl)-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl]methyl acetate
SMILESCOCC1OC(Cc2ccccc2)OC2C(COC(C)=O)OC(Cc3ccccc3)OC12
InChIInChI=1S/C25H30O7/c1-17(26)28-16-21-25-24(31-23(30-21)14-19-11-7-4-8-12-19)20(15-27-2)29-22(32-25)13-18-9-5-3-6-10-18/h3-12,20-25H,13-16H2,1-2H3
InChIKeyAVHCURBQPXGFRZ-UHFFFAOYSA-N
XLogP2.90
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.51
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [2,6-dibenzyl-8-(methoxymethyl)-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl]methyl acetate with MolForge

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Related Compounds

[(3S,4S,6R)-6-hydroxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl acetate
CID 153310904
[(2R,3S,5R)-6-hydroxy-3,5-bis(phenylmethoxy)oxan-2-yl]methyl acetate
CID 11111826
[(2R,6R)-6-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]methyl acetate
CID 174272359
[(2S,5R)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl acetate
CID 163477744
[(2S,3R,4S,5S,6R)-3,4,5,6-tetrakis(phenylmethoxy)oxan-2-yl]methyl acetate
CID 91699912
[(2R,3R,4R,5S)-5-acetyloxy-3,4-bis(phenylmethoxy)oxolan-2-yl]methyl acetate
CID 134882849
[(2R,3R,4S,5R,6R)-6-chloro-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl acetate
CID 11016689
[(1R,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,30R,31R,33R,35R,36S,37R,38S,39R,40S,41R,42S,43R,44S,45R,46S,47R,48S,49R)-20,25-bis(acetyloxymethyl)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecakis(phenylmethoxy)-10,15,30,35-tetrakis(phenylmethoxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methyl acetate
CID 44606511
[(1S,2R,4R,5R,6S)-5-benzamido-4-methoxy-3,7-dioxabicyclo[4.1.0]heptan-2-yl]methyl acetate
CID 7761469
[(3R,6R)-6-(2,3-dihydroxypropyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl acetate
CID 134838937
2-[(3S,4R,5S,6R)-6-(acetyloxymethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]ethyl acetate
CID 102328754
[(2R,3S,4S,5R,6R)-6-acetyloxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl acetate
CID 12900869

Frequently Asked Questions

What is the IUPAC name of [2,6-dibenzyl-8-(methoxymethyl)-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl]methyl acetate?
The IUPAC name of [2,6-dibenzyl-8-(methoxymethyl)-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl]methyl acetate (CID 166025829) is [2,6-dibenzyl-8-(methoxymethyl)-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl]methyl acetate.
What is the SMILES notation for [2,6-dibenzyl-8-(methoxymethyl)-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl]methyl acetate?
The canonical SMILES for [2,6-dibenzyl-8-(methoxymethyl)-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl]methyl acetate is COCC1OC(Cc2ccccc2)OC2C(COC(C)=O)OC(Cc3ccccc3)OC12.
What is the InChIKey of [2,6-dibenzyl-8-(methoxymethyl)-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl]methyl acetate?
The InChIKey is AVHCURBQPXGFRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30O7/c1-17(26)28-16-21-25-24(31-23(30-21)14-19-11-7-4-8-12-19)20(15-27-2)29-22(32-25)13-18-9-5-3-6-10-18/h3-12,20-25H,13-16H2,1-2H3.
What are the key properties of [2,6-dibenzyl-8-(methoxymethyl)-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl]methyl acetate?
[2,6-dibenzyl-8-(methoxymethyl)-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl]methyl acetate has a molecular weight of 442.51 g/mol, XLogP of 2.90, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2,6-dibenzyl-8-(methoxymethyl)-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl]methyl acetate is sourced from PubChem (CID 166025829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).